6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H30BrNO5 — CID 5160437

About 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5160437) has the molecular formula C40H30BrNO5 and a molecular weight of 684.59 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5160437
• Molecular Formula: C40H30BrNO5
• Molecular Weight: 684.59 g/mol
• Exact Mass: 683.13
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccccc4)C(=O)C31)C2c1cc(Br)ccc1O
• InChI: InChI=1S/C40H30BrNO5/c41-25-16-19-33(43)31(20-25)36-27-17-18-28-35(39(47)42(38(28)46)26-14-8-3-9-15-26)30(27)21-32-37(45)29(23-10-4-1-5-11-23)22-34(44)40(32,36)24-12-6-2-7-13-24/h1-17,19-20,22,28,30,32,35-36,43H,18,21H2
• InChIKey: AYTQXZOMTKAVHI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5160437) is 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(c4ccccc4)C(=O)C31)C2c1cc(Br)ccc1O.

What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is AYTQXZOMTKAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BrNO5/c41-25-16-19-33(43)31(20-25)36-27-17-18-28-35(39(47)42(38(28)46)26-14-8-3-9-15-26)30(27)21-32-37(45)29(23-10-4-1-5-11-23)22-34(44)40(32,36)24-12-6-2-7-13-24/h1-17,19-20,22,28,30,32,35-36,43H,18,21H2.

What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 684.59 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5160437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).